5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase编号: 779742
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2c(nc(nc2)c2ncccc2)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13-6-3-5-9-24(13)14-11-23(12-14)19(26)15-10-21-17(22-18(15)25)16-7-2-4-8-20-16/h2,4,7-8,10,13-14H,3,5-6,9,11-12H2,1H3,(H,21,22,25)
• InChIKey: YYZNKVZDJSJTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidin-4-ol
• 别名: 5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-2-pyridin-2-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.619451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8714639
• LogD (pH = 7.4): 2.5192606
• Log P: 2.8910387
• 摩尔折射率: 109.0518 cm^3
• 极化性: 38.01996 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.45
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3